Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1016/j.susc.2014.08.022

Ключевые слова: Silver clusters, Oxygen activation, Silica support, Density functional calculations, Computational studies, Oxygen activations, Silica supports, Silver cluster, Density functional theory

Аннотация: The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O-2 with small Ag-n clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O-2 adsorption, mПоказать полностьюolecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O-2 dissociation seems feasible on both silver clusters, Ag-3 and Ag-4, but relatively high activation barriers render O-2 dissociation less probable than O-2 desorption. (C) 2014 Elsevier B.V. All rights reserved.

Журнал: SURFACE SCIENCE

Выпуск журнала: Vol. 630

Номера страниц: 265-272

ISSN журнала: 00396028

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Shor A.M. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
• Laletina S.S. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
• Ivanova Shor E.A. (Siberian Federal University)
• Nasluzov V.A. (Institute of Chemistry and Chemical Technology, Russian Academy of Sciences)
• Bukhtiyarov V.I. (Boreskov Institute of Catalysis, Russian Academy of Sciences)
• Rosch N. (Institute of High Performance Computing)

• Web of Science Core Collection
• Scopus
• Ядро РИНЦ (eLIBRARY.RU)